[(1R,2S,3S,5R)-3-fluoro-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate

C11H19FO4S — CID 10587828

IUPAC[(1R,2S,3S,5R)-3-fluoro-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate
SMILESC=C(C)[C@H]1C[C@H](F)[C@@](C)(O)[C@H](OS(C)(=O)=O)C1
InChIInChI=1S/C11H19FO4S/c1-7(2)8-5-9(12)11(3,13)10(6-8)16-17(4,14)15/h8-10,13H,1,5-6H2,2-4H3/t8-,9-,10+,11+/m0/s1
InChIKeyRCIGGPGISRXHIB-UKKRHICBSA-N
MW266.33 g/mol
LogP1.41
Rot. Bonds3

About [(1R,2S,3S,5R)-3-fluoro-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate

[(1R,2S,3S,5R)-3-fluoro-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate (PubChem CID 10587828) has the molecular formula C11H19FO4S and a molecular weight of 266.33 g/mol. Its IUPAC name is [(1R,2S,3S,5R)-3-fluoro-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[(1R,2S,3S,5R)-3-fluoro-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate
PubChem CID10587828
Molecular FormulaC11H19FO4S
Molecular Weight266.33 g/mol
Exact Mass266.10
IUPAC Name[(1R,2S,3S,5R)-3-fluoro-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate
SMILESC=C(C)[C@H]1C[C@H](F)[C@@](C)(O)[C@H](OS(C)(=O)=O)C1
InChIInChI=1S/C11H19FO4S/c1-7(2)8-5-9(12)11(3,13)10(6-8)16-17(4,14)15/h8-10,13H,1,5-6H2,2-4H3/t8-,9-,10+,11+/m0/s1
InChIKeyRCIGGPGISRXHIB-UKKRHICBSA-N
XLogP1.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1R,2S,3S,5R)-3-fluoro-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[(1S,2S,5R)-2-azido-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate
CID 11011167
[(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
CID 102203535
[(1'R,4'S,4'aR,8'aR)-4'-hydroxy-4',8'a-dimethylspiro[1,3-dioxolane-2,6'-2,3,4a,5,7,8-hexahydro-1H-naphthalene]-1'-yl] methanesulfonate
CID 15657295
3-prop-1-en-2-yl-6-azabicyclo[3.1.1]heptane
CID 138718018
tert-butyl-dimethyl-[[(1R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]oxy]silane
CID 87652053
[(1S,2S,4aS,7S,8aR)-1-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate
CID 100955877
[(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] benzoate
CID 102203536
methyl (1R,2R,4S,5S,6S,8R)-2,6-dimethyl-5-methylsulfonyloxy-8-prop-1-en-2-ylbicyclo[2.2.2]octane-2-carboxylate
CID 102370642
[(4S,9S)-4-methylsulfonyloxyspiro[4.4]nonan-9-yl] methanesulfonate
CID 101349431
[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] methanesulfonate
CID 131123206
1,3-dimethyl-5-prop-1-en-2-ylcyclohexane
CID 90969258
(1R,4R,4aR,7R,8aR)-4-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol
CID 163108210

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,5R)-3-fluoro-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate?
The IUPAC name of [(1R,2S,3S,5R)-3-fluoro-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate (CID 10587828) is [(1R,2S,3S,5R)-3-fluoro-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate.
What is the SMILES notation for [(1R,2S,3S,5R)-3-fluoro-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate?
The canonical SMILES for [(1R,2S,3S,5R)-3-fluoro-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate is C=C(C)[C@H]1C[C@H](F)[C@@](C)(O)[C@H](OS(C)(=O)=O)C1.
What is the InChIKey of [(1R,2S,3S,5R)-3-fluoro-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate?
The InChIKey is RCIGGPGISRXHIB-UKKRHICBSA-N. The full InChI is InChI=1S/C11H19FO4S/c1-7(2)8-5-9(12)11(3,13)10(6-8)16-17(4,14)15/h8-10,13H,1,5-6H2,2-4H3/t8-,9-,10+,11+/m0/s1.
What are the key properties of [(1R,2S,3S,5R)-3-fluoro-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate?
[(1R,2S,3S,5R)-3-fluoro-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate has a molecular weight of 266.33 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,5R)-3-fluoro-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl] methanesulfonate is sourced from PubChem (CID 10587828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).